REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1cd9_1_C DATA FIRST_RESID 7 DATA SEQUENCE ASSLPQSFLL KCLEQVRKIQ GDGAALQEKL cATYKLcHPE ELVLLGHSLG DATA SEQUENCE IPWAPLSScP SQALQLAGcL SQLHSGLFLY QGLLQALEGI SPELGPTLDT DATA SEQUENCE LQLDVADFAT TIWQQMEELG MAPALQPTQG AMPAFASAFQ RRAGGVLVAS DATA SEQUENCE HLQSFLEVSY RVLRHLAQP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.573 177.584 -0.018 0.000 1.274 7 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 7 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 8 S N -0.305 115.387 115.700 -0.013 0.000 2.685 8 S HA 0.672 5.142 4.470 -0.000 0.000 0.282 8 S C 1.008 175.605 174.600 -0.005 0.000 1.159 8 S CA 0.133 58.327 58.200 -0.009 0.000 0.833 8 S CB 1.861 65.058 63.200 -0.006 0.000 1.151 8 S HN 1.416 nan 8.310 nan 0.000 0.485 9 S N 0.055 115.753 115.700 -0.003 0.000 2.558 9 S HA 0.326 4.796 4.470 -0.000 0.000 0.217 9 S C 0.200 174.792 174.600 -0.013 0.000 0.975 9 S CA 0.052 58.244 58.200 -0.012 0.000 0.912 9 S CB -0.380 62.812 63.200 -0.014 0.000 0.776 9 S HN 0.452 nan 8.310 nan 0.000 0.526 10 L N 2.751 123.985 121.223 0.017 0.000 2.365 10 L HA 0.512 4.852 4.340 -0.000 0.000 0.273 10 L C -2.633 174.280 176.870 0.072 0.000 1.000 10 L CA -2.430 52.443 54.840 0.054 0.000 0.819 10 L CB 1.949 44.096 42.059 0.147 0.000 1.284 10 L HN -0.075 nan 8.230 nan 0.000 0.418 11 P HA 0.093 nan 4.420 nan 0.000 0.282 11 P C -0.067 177.308 177.300 0.124 0.000 1.262 11 P CA -0.370 62.779 63.100 0.082 0.000 0.773 11 P CB 1.726 33.465 31.700 0.065 0.000 0.879 12 Q N 3.699 123.539 119.800 0.067 0.000 2.156 12 Q HA -0.266 4.074 4.340 -0.000 0.000 0.211 12 Q C 2.000 178.030 176.000 0.050 0.000 0.995 12 Q CA 3.040 58.869 55.803 0.044 0.000 0.877 12 Q CB -0.705 28.041 28.738 0.013 0.000 0.920 12 Q HN 0.592 nan 8.270 nan 0.000 0.416 13 S N -0.857 114.883 115.700 0.067 0.000 2.400 13 S HA -0.201 4.269 4.470 -0.000 0.000 0.232 13 S C 1.736 176.394 174.600 0.096 0.000 1.025 13 S CA 1.144 59.383 58.200 0.064 0.000 0.993 13 S CB -0.777 62.464 63.200 0.068 0.000 0.808 13 S HN 0.546 nan 8.310 nan 0.000 0.478 14 F N 2.452 122.411 119.950 0.015 0.000 2.128 14 F HA 0.216 4.743 4.527 -0.000 0.000 0.295 14 F C 1.894 177.719 175.800 0.042 0.000 1.100 14 F CA 0.795 58.816 58.000 0.034 0.000 1.260 14 F CB -0.493 38.526 39.000 0.033 0.000 1.009 14 F HN 0.124 nan 8.300 nan 0.000 0.476 15 L N 0.012 121.104 121.223 -0.217 0.000 2.131 15 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 15 L C 2.479 179.209 176.870 -0.235 0.000 1.092 15 L CA 1.066 55.728 54.840 -0.297 0.000 0.759 15 L CB -0.720 41.284 42.059 -0.092 0.000 0.903 15 L HN 0.267 nan 8.230 nan 0.000 0.435 16 L N -0.521 120.617 121.223 -0.141 0.000 2.109 16 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 16 L C 2.550 179.348 176.870 -0.119 0.000 1.086 16 L CA 1.239 56.017 54.840 -0.104 0.000 0.760 16 L CB -0.401 41.625 42.059 -0.054 0.000 0.910 16 L HN 0.243 nan 8.230 nan 0.000 0.437 17 K N -0.739 119.579 120.400 -0.136 0.000 2.155 17 K HA -0.112 4.208 4.320 -0.000 0.000 0.203 17 K C 2.217 178.679 176.600 -0.230 0.000 1.052 17 K CA 1.185 57.392 56.287 -0.133 0.000 0.948 17 K CB -0.249 32.213 32.500 -0.063 0.000 0.728 17 K HN 0.325 nan 8.250 nan 0.000 0.448 18 C N 1.202 120.312 119.300 -0.316 0.000 2.413 18 C HA -0.088 4.372 4.460 -0.000 0.000 0.276 18 C C 2.507 177.330 174.990 -0.279 0.000 1.236 18 C CA 0.660 59.499 59.018 -0.298 0.000 1.735 18 C CB -0.811 26.770 27.740 -0.264 0.000 2.031 18 C HN 0.422 nan 8.230 nan 0.000 0.474 19 L N 0.367 121.493 121.223 -0.161 0.000 2.131 19 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 19 L C 2.602 179.477 176.870 0.009 0.000 1.092 19 L CA 1.585 56.415 54.840 -0.017 0.000 0.759 19 L CB -0.679 41.357 42.059 -0.039 0.000 0.903 19 L HN 0.493 nan 8.230 nan 0.000 0.435 20 E N -0.220 119.920 120.200 -0.100 0.000 2.112 20 E HA -0.188 4.162 4.350 -0.000 0.000 0.190 20 E C 2.167 178.654 176.600 -0.188 0.000 0.979 20 E CA 0.589 56.928 56.400 -0.101 0.000 0.814 20 E CB 0.166 29.812 29.700 -0.090 0.000 0.762 20 E HN 0.522 nan 8.360 nan 0.000 0.460 21 Q N -0.048 119.536 119.800 -0.359 0.000 2.119 21 Q HA -0.111 4.229 4.340 -0.000 0.000 0.201 21 Q C 2.311 178.043 176.000 -0.446 0.000 0.972 21 Q CA 1.198 56.693 55.803 -0.514 0.000 0.847 21 Q CB 0.161 28.301 28.738 -0.997 0.000 0.903 21 Q HN 0.198 nan 8.270 nan 0.000 0.433 22 V N 1.125 120.804 119.914 -0.393 0.000 2.255 22 V HA -0.300 3.820 4.120 -0.000 0.000 0.247 22 V C 2.260 178.296 176.094 -0.097 0.000 1.051 22 V CA 1.910 64.144 62.300 -0.111 0.000 1.018 22 V CB -0.457 31.415 31.823 0.082 0.000 0.641 22 V HN 0.309 nan 8.190 nan 0.000 0.445 23 R N -0.246 120.184 120.500 -0.117 0.000 2.081 23 R HA -0.208 4.132 4.340 -0.000 0.000 0.235 23 R C 2.449 178.686 176.300 -0.106 0.000 1.131 23 R CA 1.824 57.840 56.100 -0.140 0.000 0.960 23 R CB -0.373 29.846 30.300 -0.134 0.000 0.856 23 R HN 0.445 nan 8.270 nan 0.000 0.436 24 K N 0.949 121.287 120.400 -0.102 0.000 2.063 24 K HA -0.147 4.173 4.320 -0.000 0.000 0.208 24 K C 1.958 178.523 176.600 -0.058 0.000 1.048 24 K CA 1.466 57.707 56.287 -0.077 0.000 0.928 24 K CB -0.064 32.387 32.500 -0.082 0.000 0.713 24 K HN 0.117 nan 8.250 nan 0.000 0.442 25 I N 0.763 121.301 120.570 -0.054 0.000 2.394 25 I HA -0.251 3.919 4.170 -0.000 0.000 0.251 25 I C 2.221 178.325 176.117 -0.023 0.000 1.136 25 I CA 1.121 62.414 61.300 -0.011 0.000 1.425 25 I CB -0.148 37.880 38.000 0.047 0.000 1.079 25 I HN 0.277 nan 8.210 nan 0.000 0.425 26 Q N 0.371 120.144 119.800 -0.046 0.000 2.297 26 Q HA -0.082 4.258 4.340 -0.000 0.000 0.204 26 Q C 2.278 178.242 176.000 -0.061 0.000 0.962 26 Q CA 1.285 57.053 55.803 -0.058 0.000 0.879 26 Q CB -0.195 28.488 28.738 -0.093 0.000 0.947 26 Q HN 0.619 nan 8.270 nan 0.000 0.462 27 G N 0.510 109.273 108.800 -0.061 0.000 2.494 27 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.216 27 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.216 27 G C 0.863 175.736 174.900 -0.046 0.000 1.140 27 G CA 0.386 45.452 45.100 -0.056 0.000 0.801 27 G HN 0.183 nan 8.290 nan 0.000 0.536 28 D N 1.010 121.386 120.400 -0.039 0.000 2.123 28 D HA -0.043 4.597 4.640 -0.000 0.000 0.200 28 D C 2.643 178.921 176.300 -0.037 0.000 0.976 28 D CA 1.220 55.201 54.000 -0.032 0.000 0.831 28 D CB -0.571 40.217 40.800 -0.019 0.000 0.974 28 D HN 0.290 nan 8.370 nan 0.000 0.469 29 G N 0.728 109.504 108.800 -0.039 0.000 2.408 29 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.217 29 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.217 29 G C 1.694 176.563 174.900 -0.051 0.000 1.150 29 G CA 1.018 46.089 45.100 -0.047 0.000 0.776 29 G HN 0.374 nan 8.290 nan 0.000 0.542 30 A N 1.245 124.034 122.820 -0.051 0.000 1.898 30 A HA 0.308 4.628 4.320 -0.000 0.000 0.216 30 A C 2.820 180.372 177.584 -0.053 0.000 1.181 30 A CA 2.096 54.101 52.037 -0.053 0.000 0.620 30 A CB -0.792 18.176 19.000 -0.053 0.000 0.819 30 A HN 0.727 nan 8.150 nan 0.000 0.442 31 A N -0.315 122.475 122.820 -0.049 0.000 1.883 31 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 31 A C 2.144 179.696 177.584 -0.053 0.000 1.186 31 A CA 1.870 53.878 52.037 -0.049 0.000 0.624 31 A CB -0.703 18.271 19.000 -0.043 0.000 0.822 31 A HN 0.690 nan 8.150 nan 0.000 0.444 32 L N -0.168 121.024 121.223 -0.052 0.000 1.989 32 L HA -0.221 4.119 4.340 -0.000 0.000 0.211 32 L C 2.478 179.312 176.870 -0.059 0.000 1.071 32 L CA 2.546 57.353 54.840 -0.055 0.000 0.749 32 L CB -0.954 41.073 42.059 -0.054 0.000 0.890 32 L HN 0.526 nan 8.230 nan 0.000 0.431 33 Q N -1.033 118.732 119.800 -0.058 0.000 2.226 33 Q HA -0.215 4.125 4.340 -0.000 0.000 0.204 33 Q C 2.126 178.088 176.000 -0.063 0.000 0.975 33 Q CA 1.372 57.140 55.803 -0.059 0.000 0.866 33 Q CB -0.149 28.553 28.738 -0.059 0.000 0.915 33 Q HN 0.513 nan 8.270 nan 0.000 0.440 34 E N 1.155 121.316 120.200 -0.065 0.000 2.046 34 E HA -0.183 4.167 4.350 -0.000 0.000 0.190 34 E C 1.776 178.329 176.600 -0.079 0.000 0.982 34 E CA 1.102 57.461 56.400 -0.068 0.000 0.800 34 E CB 0.138 29.801 29.700 -0.062 0.000 0.756 34 E HN 0.010 nan 8.360 nan 0.000 0.449 35 K N 0.664 121.013 120.400 -0.085 0.000 2.044 35 K HA -0.097 4.223 4.320 -0.000 0.000 0.210 35 K C 2.334 178.839 176.600 -0.158 0.000 1.049 35 K CA 1.228 57.445 56.287 -0.117 0.000 0.927 35 K CB -0.544 31.893 32.500 -0.105 0.000 0.713 35 K HN 0.121 nan 8.250 nan 0.000 0.443 36 L N -0.295 120.865 121.223 -0.104 0.000 2.131 36 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 36 L C 2.670 179.521 176.870 -0.032 0.000 1.092 36 L CA 1.186 55.994 54.840 -0.054 0.000 0.759 36 L CB -0.455 41.618 42.059 0.023 0.000 0.903 36 L HN 0.419 nan 8.230 nan 0.000 0.435 37 c N -0.391 118.180 118.600 -0.048 0.000 2.475 37 c HA 0.080 4.650 4.570 -0.000 0.000 0.279 37 c C 3.021 177.085 174.090 -0.044 0.000 1.322 37 c CA 0.523 56.834 56.329 -0.030 0.000 1.734 37 c CB -0.580 41.895 42.510 -0.059 0.000 2.005 37 c HN 0.528 nan 8.230 nan 0.000 0.495 38 A N 0.124 122.892 122.820 -0.086 0.000 1.872 38 A HA -0.049 4.271 4.320 -0.000 0.000 0.214 38 A C 2.313 179.820 177.584 -0.129 0.000 1.187 38 A CA 2.376 54.358 52.037 -0.091 0.000 0.614 38 A CB -1.242 17.699 19.000 -0.097 0.000 0.826 38 A HN 0.576 nan 8.150 nan 0.000 0.442 39 T N -1.646 112.753 114.554 -0.259 0.000 2.951 39 T HA -0.006 4.344 4.350 -0.000 0.000 0.268 39 T C 0.243 174.684 174.700 -0.432 0.000 1.073 39 T CA 1.288 63.108 62.100 -0.466 0.000 1.134 39 T CB -0.245 68.136 68.868 -0.813 0.000 0.884 39 T HN 0.538 nan 8.240 nan 0.000 0.479 40 Y N -0.046 120.264 120.300 0.017 0.000 2.742 40 Y HA 0.415 4.965 4.550 -0.000 0.000 0.248 40 Y C 0.572 176.501 175.900 0.049 0.000 1.132 40 Y CA -1.667 56.455 58.100 0.037 0.000 1.142 40 Y CB -0.203 38.285 38.460 0.047 0.000 1.222 40 Y HN -0.069 nan 8.280 nan 0.000 0.575 41 K N 0.809 121.295 120.400 0.143 0.000 2.884 41 K HA -0.226 4.093 4.320 -0.000 0.000 0.247 41 K C -0.358 176.331 176.600 0.149 0.000 0.951 41 K CA 0.722 57.080 56.287 0.118 0.000 0.706 41 K CB -1.252 31.310 32.500 0.104 0.000 1.240 41 K HN 0.463 nan 8.250 nan 0.000 0.484 42 L N 0.746 122.065 121.223 0.161 0.000 2.352 42 L HA 0.067 4.407 4.340 -0.000 0.000 0.272 42 L C 1.163 178.090 176.870 0.095 0.000 1.109 42 L CA -0.569 54.366 54.840 0.157 0.000 0.952 42 L CB 0.540 42.698 42.059 0.166 0.000 1.314 42 L HN 0.228 nan 8.230 nan 0.000 0.427 43 c N -0.364 118.304 118.600 0.113 0.000 3.019 43 c HA 0.173 4.743 4.570 -0.000 0.000 0.295 43 c C 0.594 174.514 174.090 -0.283 0.000 1.256 43 c CA -0.324 55.942 56.329 -0.105 0.000 1.706 43 c CB -0.853 41.514 42.510 -0.238 0.000 2.153 43 c HN 0.652 nan 8.230 nan 0.000 0.618 44 H N 0.834 119.920 119.070 0.028 0.000 2.792 44 H HA 0.251 4.807 4.556 -0.000 0.000 0.298 44 H C -1.821 173.524 175.328 0.027 0.000 1.042 44 H CA -2.136 53.927 56.048 0.025 0.000 1.300 44 H CB 0.296 30.074 29.762 0.026 0.000 1.431 44 H HN -0.005 nan 8.280 nan 0.000 0.496 45 P HA -0.212 nan 4.420 nan 0.000 0.218 45 P C 0.630 177.981 177.300 0.086 0.000 1.146 45 P CA 1.102 64.243 63.100 0.068 0.000 0.813 45 P CB 0.685 32.408 31.700 0.039 0.000 0.778 46 E N 0.725 120.987 120.200 0.103 0.000 2.118 46 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 46 E C 1.997 178.643 176.600 0.077 0.000 0.992 46 E CA 1.241 57.693 56.400 0.087 0.000 0.804 46 E CB -0.825 28.927 29.700 0.086 0.000 0.741 46 E HN 0.505 nan 8.360 nan 0.000 0.458 47 E N -0.142 120.110 120.200 0.087 0.000 2.268 47 E HA -0.097 4.253 4.350 -0.000 0.000 0.195 47 E C 1.438 178.086 176.600 0.081 0.000 0.995 47 E CA 0.630 57.072 56.400 0.069 0.000 0.836 47 E CB 0.001 29.741 29.700 0.066 0.000 0.763 47 E HN 0.303 nan 8.360 nan 0.000 0.491 48 L N 0.112 121.385 121.223 0.085 0.000 2.640 48 L HA 0.041 4.381 4.340 -0.000 0.000 0.230 48 L C 2.022 178.933 176.870 0.069 0.000 1.123 48 L CA -0.222 54.666 54.840 0.081 0.000 0.900 48 L CB 0.174 42.267 42.059 0.057 0.000 1.146 48 L HN -0.042 nan 8.230 nan 0.000 0.484 49 V N 1.037 120.993 119.914 0.071 0.000 2.257 49 V HA -0.398 3.722 4.120 -0.000 0.000 0.257 49 V C 2.469 178.608 176.094 0.075 0.000 1.077 49 V CA 2.320 64.667 62.300 0.078 0.000 1.063 49 V CB -0.426 31.442 31.823 0.073 0.000 0.664 49 V HN 0.441 nan 8.190 nan 0.000 0.450 50 L N -1.175 120.087 121.223 0.065 0.000 2.187 50 L HA -0.201 4.139 4.340 -0.000 0.000 0.213 50 L C 2.196 179.103 176.870 0.061 0.000 1.100 50 L CA 0.942 55.818 54.840 0.059 0.000 0.765 50 L CB -0.492 41.599 42.059 0.052 0.000 0.904 50 L HN 0.347 nan 8.230 nan 0.000 0.437 51 L N -0.284 120.980 121.223 0.068 0.000 2.465 51 L HA 0.002 4.342 4.340 -0.000 0.000 0.224 51 L C 2.532 179.435 176.870 0.055 0.000 1.145 51 L CA 1.222 56.101 54.840 0.065 0.000 0.834 51 L CB -1.542 40.561 42.059 0.075 0.000 0.944 51 L HN 0.115 nan 8.230 nan 0.000 0.451 52 G N -1.590 107.250 108.800 0.066 0.000 2.479 52 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.220 52 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.220 52 G C 1.444 176.383 174.900 0.066 0.000 1.115 52 G CA 1.276 46.427 45.100 0.085 0.000 0.757 52 G HN 0.562 nan 8.290 nan 0.000 0.560 53 H N -0.025 119.075 119.070 0.050 0.000 2.287 53 H HA 0.162 4.718 4.556 -0.000 0.000 0.309 53 H C 2.953 178.289 175.328 0.013 0.000 1.059 53 H CA 1.627 57.694 56.048 0.031 0.000 1.357 53 H CB -0.841 28.939 29.762 0.031 0.000 1.409 53 H HN 0.333 nan 8.280 nan 0.000 0.515 54 S N 0.459 116.171 115.700 0.020 0.000 2.380 54 S HA -0.119 4.351 4.470 -0.000 0.000 0.229 54 S C 2.132 176.721 174.600 -0.018 0.000 1.043 54 S CA 1.644 59.850 58.200 0.010 0.000 1.038 54 S CB -0.300 62.920 63.200 0.034 0.000 0.872 54 S HN 0.526 nan 8.310 nan 0.000 0.456 55 L N 0.353 121.565 121.223 -0.019 0.000 2.509 55 L HA 0.233 4.573 4.340 -0.000 0.000 0.222 55 L C 1.347 178.130 176.870 -0.145 0.000 1.123 55 L CA 0.248 55.035 54.840 -0.088 0.000 0.856 55 L CB -0.645 41.404 42.059 -0.016 0.000 0.985 55 L HN 0.471 nan 8.230 nan 0.000 0.456 56 G N 1.963 110.723 108.800 -0.067 0.000 2.353 56 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.294 56 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.294 56 G C -0.169 174.704 174.900 -0.044 0.000 1.077 56 G CA -0.178 44.883 45.100 -0.064 0.000 1.098 56 G HN 0.294 nan 8.290 nan 0.000 0.511 57 I N 2.339 122.929 120.570 0.033 0.000 2.328 57 I HA 0.295 4.465 4.170 -0.000 0.000 0.287 57 I C -1.229 174.985 176.117 0.162 0.000 1.012 57 I CA -2.137 59.224 61.300 0.102 0.000 1.195 57 I CB 1.603 39.679 38.000 0.126 0.000 1.350 57 I HN 0.106 nan 8.210 nan 0.000 0.464 58 P HA 0.133 nan 4.420 nan 0.000 0.276 58 P C -0.758 176.605 177.300 0.104 0.000 1.252 58 P CA -0.171 62.964 63.100 0.059 0.000 0.802 58 P CB 0.579 32.256 31.700 -0.038 0.000 1.035 59 W N -0.266 121.015 121.300 -0.032 0.000 2.429 59 W HA 0.627 5.287 4.660 -0.000 0.000 0.314 59 W C -0.109 176.354 176.519 -0.094 0.000 1.062 59 W CA -1.029 56.244 57.345 -0.120 0.000 1.211 59 W CB 0.380 29.726 29.460 -0.188 0.000 1.305 59 W HN 0.696 nan 8.180 nan 0.000 0.476 60 A N 6.575 129.328 122.820 -0.112 0.000 2.454 60 A HA 0.620 4.940 4.320 -0.000 0.000 0.260 60 A C -1.425 176.143 177.584 -0.027 0.000 1.106 60 A CA -0.890 50.989 52.037 -0.264 0.000 0.780 60 A CB -0.081 18.513 19.000 -0.677 0.000 1.044 60 A HN 0.684 nan 8.150 nan 0.000 0.498 61 P HA 0.391 nan 4.420 nan 0.000 0.284 61 P C -1.172 176.242 177.300 0.190 0.000 1.253 61 P CA -0.323 62.829 63.100 0.086 0.000 0.800 61 P CB 1.424 33.149 31.700 0.043 0.000 0.961 62 L N 2.430 123.769 121.223 0.193 0.000 2.480 62 L HA 0.227 4.567 4.340 -0.000 0.000 0.253 62 L C 0.373 177.308 176.870 0.109 0.000 1.324 62 L CA -0.309 54.646 54.840 0.193 0.000 0.916 62 L CB 0.477 42.665 42.059 0.216 0.000 1.160 62 L HN 0.329 nan 8.230 nan 0.000 0.503 63 S N 1.844 117.597 115.700 0.089 0.000 3.638 63 S HA 0.048 4.518 4.470 -0.000 0.000 0.225 63 S C 0.472 175.101 174.600 0.048 0.000 1.069 63 S CA 0.472 58.708 58.200 0.060 0.000 1.170 63 S CB -1.048 62.184 63.200 0.053 0.000 1.603 63 S HN 0.726 nan 8.310 nan 0.000 0.518 64 S N 1.703 117.427 115.700 0.041 0.000 3.339 64 S HA -0.188 4.282 4.470 -0.000 0.000 0.320 64 S C 0.853 175.469 174.600 0.026 0.000 0.870 64 S CA 0.711 58.925 58.200 0.025 0.000 1.365 64 S CB -2.191 61.018 63.200 0.015 0.000 1.157 64 S HN 1.104 nan 8.310 nan 0.000 0.516 65 c N 1.252 119.870 118.600 0.030 0.000 2.285 65 c HA 0.446 5.016 4.570 -0.000 0.000 0.361 65 c C -0.513 173.595 174.090 0.031 0.000 1.361 65 c CA -1.655 54.695 56.329 0.036 0.000 1.775 65 c CB -1.137 41.405 42.510 0.053 0.000 2.409 65 c HN 0.499 nan 8.230 nan 0.000 0.572 66 P HA -0.005 nan 4.420 nan 0.000 0.216 66 P C 0.553 177.882 177.300 0.048 0.000 1.153 66 P CA 1.655 64.764 63.100 0.014 0.000 0.848 66 P CB 0.168 31.847 31.700 -0.035 0.000 0.787 67 S N -3.190 112.531 115.700 0.035 0.000 2.546 67 S HA 0.519 4.989 4.470 -0.000 0.000 0.303 67 S C -0.548 174.068 174.600 0.027 0.000 1.067 67 S CA -0.398 57.824 58.200 0.037 0.000 0.944 67 S CB -0.210 63.015 63.200 0.042 0.000 1.155 67 S HN 0.029 nan 8.310 nan 0.000 0.449 68 Q N 1.951 121.767 119.800 0.026 0.000 3.067 68 Q HA 0.884 5.224 4.340 -0.000 0.000 0.200 68 Q C 1.484 177.494 176.000 0.017 0.000 1.068 68 Q CA 0.169 55.986 55.803 0.022 0.000 0.800 68 Q CB -0.663 28.091 28.738 0.026 0.000 2.832 68 Q HN 1.667 nan 8.270 nan 0.000 0.405 69 A N -1.242 121.587 122.820 0.016 0.000 2.186 69 A HA 0.416 4.736 4.320 -0.000 0.000 0.219 69 A C 1.124 178.713 177.584 0.009 0.000 1.159 69 A CA 1.907 53.951 52.037 0.012 0.000 0.680 69 A CB -1.374 17.633 19.000 0.011 0.000 0.787 69 A HN 1.901 nan 8.150 nan 0.000 0.467 70 L N -1.911 119.319 121.223 0.012 0.000 2.333 70 L HA 0.827 5.167 4.340 -0.000 0.000 0.280 70 L C 0.593 177.469 176.870 0.011 0.000 1.004 70 L CA -0.234 54.611 54.840 0.008 0.000 0.820 70 L CB -0.246 41.818 42.059 0.007 0.000 1.247 70 L HN 0.675 nan 8.230 nan 0.000 0.416 71 Q N 2.015 121.818 119.800 0.005 0.000 3.047 71 Q HA 0.570 4.910 4.340 -0.000 0.000 0.273 71 Q C 0.842 176.847 176.000 0.009 0.000 1.243 71 Q CA 0.777 56.585 55.803 0.008 0.000 0.929 71 Q CB -1.019 27.719 28.738 0.001 0.000 1.721 71 Q HN 1.611 nan 8.270 nan 0.000 0.471 72 L N -2.939 118.294 121.223 0.018 0.000 2.462 72 L HA -0.303 4.037 4.340 -0.000 0.000 0.463 72 L C 2.312 179.191 176.870 0.014 0.000 0.716 72 L CA 0.813 55.668 54.840 0.025 0.000 2.997 72 L CB -1.938 40.139 42.059 0.030 0.000 0.811 72 L HN 0.531 nan 8.230 nan 0.000 0.710 73 A N 0.339 123.155 122.820 -0.008 0.000 1.940 73 A HA -0.160 4.160 4.320 -0.000 0.000 0.221 73 A C 2.066 179.646 177.584 -0.007 0.000 1.190 73 A CA 2.996 55.016 52.037 -0.028 0.000 0.647 73 A CB -0.919 18.060 19.000 -0.036 0.000 0.821 73 A HN 0.673 nan 8.150 nan 0.000 0.457 74 G N -1.791 107.018 108.800 0.014 0.000 2.408 74 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.213 74 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.213 74 G C 1.741 176.676 174.900 0.059 0.000 1.177 74 G CA 1.056 46.177 45.100 0.035 0.000 0.802 74 G HN 0.636 nan 8.290 nan 0.000 0.533 75 c N 0.553 119.189 118.600 0.060 0.000 2.413 75 c HA 0.025 4.595 4.570 -0.000 0.000 0.276 75 c C 2.890 177.039 174.090 0.098 0.000 1.236 75 c CA 0.948 57.322 56.329 0.075 0.000 1.735 75 c CB -1.092 41.459 42.510 0.068 0.000 2.031 75 c HN 0.395 nan 8.230 nan 0.000 0.474 76 L N 0.450 121.732 121.223 0.098 0.000 2.046 76 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 76 L C 2.923 179.882 176.870 0.149 0.000 1.077 76 L CA 1.892 56.809 54.840 0.128 0.000 0.747 76 L CB -1.008 41.118 42.059 0.112 0.000 0.896 76 L HN 0.466 nan 8.230 nan 0.000 0.432 77 S N -0.542 115.226 115.700 0.113 0.000 2.374 77 S HA -0.265 4.205 4.470 -0.000 0.000 0.227 77 S C 1.960 176.685 174.600 0.208 0.000 1.037 77 S CA 1.589 59.876 58.200 0.144 0.000 1.024 77 S CB -0.053 63.202 63.200 0.091 0.000 0.861 77 S HN 0.446 nan 8.310 nan 0.000 0.456 78 Q N -0.023 119.883 119.800 0.177 0.000 2.083 78 Q HA 0.008 4.348 4.340 -0.000 0.000 0.198 78 Q C 2.372 178.541 176.000 0.281 0.000 0.969 78 Q CA 1.134 57.059 55.803 0.202 0.000 0.838 78 Q CB -0.321 28.519 28.738 0.171 0.000 0.900 78 Q HN 0.517 nan 8.270 nan 0.000 0.436 79 L N 0.561 121.934 121.223 0.251 0.000 2.012 79 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 79 L C 2.795 179.830 176.870 0.274 0.000 1.073 79 L CA 1.434 56.435 54.840 0.268 0.000 0.748 79 L CB -0.475 41.647 42.059 0.104 0.000 0.891 79 L HN 0.431 nan 8.230 nan 0.000 0.431 80 H N -0.875 118.286 119.070 0.151 0.000 2.353 80 H HA -0.145 4.411 4.556 -0.000 0.000 0.300 80 H C 2.245 177.675 175.328 0.169 0.000 1.090 80 H CA 1.886 58.016 56.048 0.136 0.000 1.327 80 H CB 0.197 30.070 29.762 0.184 0.000 1.383 80 H HN 0.283 nan 8.280 nan 0.000 0.508 81 S N -0.200 115.644 115.700 0.240 0.000 2.359 81 S HA -0.131 4.339 4.470 -0.000 0.000 0.224 81 S C 2.314 176.926 174.600 0.019 0.000 1.035 81 S CA 1.011 59.317 58.200 0.176 0.000 1.018 81 S CB -0.713 62.592 63.200 0.175 0.000 0.876 81 S HN 0.710 nan 8.310 nan 0.000 0.448 82 G N 1.838 110.630 108.800 -0.013 0.000 2.511 82 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.216 82 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.216 82 G C 1.326 176.042 174.900 -0.306 0.000 1.218 82 G CA 0.796 45.646 45.100 -0.417 0.000 0.788 82 G HN 0.441 nan 8.290 nan 0.000 0.560 83 L N -0.681 120.566 121.223 0.040 0.000 2.081 83 L HA -0.111 4.229 4.340 -0.000 0.000 0.212 83 L C 2.611 179.494 176.870 0.022 0.000 1.080 83 L CA 1.103 56.018 54.840 0.125 0.000 0.754 83 L CB -0.449 41.638 42.059 0.046 0.000 0.893 83 L HN 0.212 nan 8.230 nan 0.000 0.433 84 F N 0.386 120.165 119.950 -0.285 0.000 2.171 84 F HA -0.216 4.311 4.527 -0.000 0.000 0.300 84 F C 2.151 177.832 175.800 -0.200 0.000 1.090 84 F CA 1.329 59.158 58.000 -0.286 0.000 1.293 84 F CB -0.250 38.522 39.000 -0.380 0.000 1.013 84 F HN -0.070 nan 8.300 nan 0.000 0.486 85 L N -0.502 120.510 121.223 -0.352 0.000 2.027 85 L HA -0.204 4.136 4.340 -0.000 0.000 0.206 85 L C 2.087 178.695 176.870 -0.437 0.000 1.074 85 L CA 1.915 56.459 54.840 -0.493 0.000 0.745 85 L CB -1.368 40.344 42.059 -0.579 0.000 0.898 85 L HN 0.140 nan 8.230 nan 0.000 0.433 86 Y N -0.201 119.980 120.300 -0.199 0.000 2.352 86 Y HA -0.207 4.343 4.550 -0.000 0.000 0.292 86 Y C 2.762 178.594 175.900 -0.114 0.000 1.136 86 Y CA 1.490 59.513 58.100 -0.129 0.000 1.227 86 Y CB -0.669 37.735 38.460 -0.093 0.000 0.991 86 Y HN 0.431 nan 8.280 nan 0.000 0.545 87 Q N -0.105 119.682 119.800 -0.022 0.000 2.124 87 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 87 Q C 2.397 178.330 176.000 -0.113 0.000 0.977 87 Q CA 1.576 57.352 55.803 -0.044 0.000 0.850 87 Q CB -0.406 28.301 28.738 -0.051 0.000 0.901 87 Q HN 0.538 nan 8.270 nan 0.000 0.429 88 G N 0.761 109.421 108.800 -0.234 0.000 2.395 88 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.214 88 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.214 88 G C 1.419 176.268 174.900 -0.085 0.000 1.177 88 G CA 0.387 45.359 45.100 -0.212 0.000 0.794 88 G HN 0.276 nan 8.290 nan 0.000 0.532 89 L N 0.175 121.364 121.223 -0.057 0.000 2.013 89 L HA -0.107 4.233 4.340 -0.000 0.000 0.212 89 L C 2.915 179.798 176.870 0.021 0.000 1.073 89 L CA 0.900 55.774 54.840 0.056 0.000 0.753 89 L CB -0.530 41.584 42.059 0.092 0.000 0.890 89 L HN 0.185 nan 8.230 nan 0.000 0.432 90 L N -0.928 120.291 121.223 -0.005 0.000 2.191 90 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 90 L C 2.615 179.455 176.870 -0.050 0.000 1.103 90 L CA 1.130 55.942 54.840 -0.046 0.000 0.769 90 L CB -0.480 41.570 42.059 -0.015 0.000 0.908 90 L HN 0.363 nan 8.230 nan 0.000 0.438 91 Q N -0.431 119.353 119.800 -0.028 0.000 2.172 91 Q HA -0.087 4.253 4.340 -0.000 0.000 0.200 91 Q C 2.426 178.429 176.000 0.005 0.000 0.964 91 Q CA 1.157 56.949 55.803 -0.018 0.000 0.855 91 Q CB -0.077 28.647 28.738 -0.024 0.000 0.918 91 Q HN 0.562 nan 8.270 nan 0.000 0.444 92 A N 0.612 123.462 122.820 0.049 0.000 2.067 92 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 92 A C 1.769 179.446 177.584 0.156 0.000 1.158 92 A CA 0.723 52.859 52.037 0.165 0.000 0.661 92 A CB -0.410 18.799 19.000 0.347 0.000 0.801 92 A HN 0.303 nan 8.150 nan 0.000 0.452 93 L N -0.375 120.787 121.223 -0.101 0.000 2.675 93 L HA -0.042 4.298 4.340 -0.000 0.000 0.238 93 L C 0.181 176.989 176.870 -0.104 0.000 1.155 93 L CA 0.173 54.847 54.840 -0.278 0.000 0.881 93 L CB -0.812 41.019 42.059 -0.380 0.000 1.008 93 L HN 0.442 nan 8.230 nan 0.000 0.443 94 E N 0.455 120.639 120.200 -0.027 0.000 2.113 94 E HA -0.303 4.047 4.350 -0.000 0.000 0.203 94 E C 1.360 177.948 176.600 -0.021 0.000 1.346 94 E CA 0.350 56.745 56.400 -0.009 0.000 0.708 94 E CB -1.337 28.373 29.700 0.017 0.000 1.085 94 E HN 0.675 nan 8.360 nan 0.000 0.338 95 G N -0.770 108.008 108.800 -0.037 0.000 2.234 95 G HA2 -0.441 3.519 3.960 -0.000 0.000 0.260 95 G HA3 -0.441 3.519 3.960 -0.000 0.000 0.260 95 G C 1.013 175.895 174.900 -0.030 0.000 0.987 95 G CA 0.283 45.366 45.100 -0.028 0.000 0.625 95 G HN 0.551 nan 8.290 nan 0.000 0.532 96 I N -1.544 118.997 120.570 -0.048 0.000 4.624 96 I HA -0.355 3.815 4.170 -0.000 0.000 0.049 96 I C 0.867 176.987 176.117 0.006 0.000 0.621 96 I CA 2.639 63.914 61.300 -0.042 0.000 0.836 96 I CB -1.678 36.304 38.000 -0.031 0.000 0.765 96 I HN 1.921 nan 8.210 nan 0.000 0.159 97 S N -1.519 114.203 115.700 0.038 0.000 2.611 97 S HA 0.447 4.917 4.470 -0.000 0.000 0.270 97 S C -2.575 172.057 174.600 0.053 0.000 1.131 97 S CA -0.591 57.645 58.200 0.061 0.000 0.826 97 S CB 2.009 65.287 63.200 0.130 0.000 1.095 97 S HN -0.087 nan 8.310 nan 0.000 0.461 98 P HA -0.108 nan 4.420 nan 0.000 0.216 98 P C 1.223 178.537 177.300 0.024 0.000 1.150 98 P CA 1.382 64.500 63.100 0.030 0.000 0.843 98 P CB 0.064 31.782 31.700 0.030 0.000 0.787 99 E N -1.149 119.073 120.200 0.037 0.000 2.150 99 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 99 E C 1.749 178.337 176.600 -0.020 0.000 0.985 99 E CA 1.068 57.468 56.400 -0.000 0.000 0.814 99 E CB -0.462 29.226 29.700 -0.021 0.000 0.752 99 E HN 0.302 nan 8.360 nan 0.000 0.466 100 L N -0.274 120.953 121.223 0.006 0.000 2.463 100 L HA 0.154 4.494 4.340 -0.000 0.000 0.219 100 L C 2.238 179.102 176.870 -0.011 0.000 1.088 100 L CA 0.659 55.493 54.840 -0.009 0.000 0.849 100 L CB -0.368 41.699 42.059 0.014 0.000 1.012 100 L HN 0.083 nan 8.230 nan 0.000 0.468 101 G N 1.125 109.924 108.800 -0.002 0.000 2.624 101 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.221 101 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.221 101 G C -0.641 174.253 174.900 -0.011 0.000 1.169 101 G CA 1.220 46.316 45.100 -0.007 0.000 0.771 101 G HN 0.282 nan 8.290 nan 0.000 0.598 102 P HA -0.045 nan 4.420 nan 0.000 0.213 102 P C 2.191 179.481 177.300 -0.017 0.000 1.170 102 P CA 2.158 65.251 63.100 -0.013 0.000 0.898 102 P CB -0.356 31.335 31.700 -0.014 0.000 0.787 103 T N -0.094 114.446 114.554 -0.024 0.000 2.759 103 T HA -0.170 4.180 4.350 -0.000 0.000 0.269 103 T C 1.697 176.381 174.700 -0.027 0.000 1.042 103 T CA 1.145 63.228 62.100 -0.028 0.000 1.140 103 T CB -0.894 67.950 68.868 -0.039 0.000 0.864 103 T HN -0.007 nan 8.240 nan 0.000 0.455 104 L N 1.325 122.532 121.223 -0.028 0.000 2.072 104 L HA 0.059 4.399 4.340 -0.000 0.000 0.205 104 L C 2.028 178.887 176.870 -0.019 0.000 1.079 104 L CA 1.755 56.576 54.840 -0.030 0.000 0.752 104 L CB -0.698 41.337 42.059 -0.040 0.000 0.906 104 L HN 0.075 nan 8.230 nan 0.000 0.436 105 D N -1.449 118.943 120.400 -0.013 0.000 2.149 105 D HA -0.200 4.440 4.640 -0.000 0.000 0.198 105 D C 1.904 178.205 176.300 0.003 0.000 0.990 105 D CA 1.710 55.708 54.000 -0.004 0.000 0.839 105 D CB 0.091 40.890 40.800 -0.002 0.000 0.948 105 D HN 0.376 nan 8.370 nan 0.000 0.460 106 T N 0.111 114.664 114.554 -0.002 0.000 2.674 106 T HA -0.153 4.197 4.350 -0.000 0.000 0.265 106 T C 1.763 176.467 174.700 0.008 0.000 1.039 106 T CA 1.096 63.197 62.100 0.002 0.000 1.150 106 T CB -0.453 68.411 68.868 -0.006 0.000 0.864 106 T HN 0.111 nan 8.240 nan 0.000 0.427 107 L N 1.387 122.610 121.223 0.000 0.000 2.042 107 L HA -0.095 4.245 4.340 -0.000 0.000 0.210 107 L C 2.465 179.350 176.870 0.026 0.000 1.076 107 L CA 1.804 56.648 54.840 0.007 0.000 0.749 107 L CB -0.869 41.184 42.059 -0.010 0.000 0.893 107 L HN 0.117 nan 8.230 nan 0.000 0.432 108 Q N -0.234 119.577 119.800 0.020 0.000 2.050 108 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 108 Q C 2.308 178.339 176.000 0.051 0.000 0.980 108 Q CA 2.204 58.025 55.803 0.031 0.000 0.840 108 Q CB -0.439 28.307 28.738 0.013 0.000 0.898 108 Q HN 0.641 nan 8.270 nan 0.000 0.424 109 L N 0.888 122.137 121.223 0.044 0.000 2.017 109 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 109 L C 2.186 179.103 176.870 0.079 0.000 1.073 109 L CA 1.480 56.353 54.840 0.056 0.000 0.745 109 L CB -0.535 41.549 42.059 0.042 0.000 0.894 109 L HN 0.166 nan 8.230 nan 0.000 0.432 110 D N -0.459 119.983 120.400 0.070 0.000 2.182 110 D HA -0.150 4.490 4.640 -0.000 0.000 0.201 110 D C 2.252 178.644 176.300 0.153 0.000 0.986 110 D CA 1.157 55.209 54.000 0.086 0.000 0.847 110 D CB 0.053 40.882 40.800 0.048 0.000 0.942 110 D HN 0.159 nan 8.370 nan 0.000 0.467 111 V N 1.246 121.251 119.914 0.151 0.000 2.407 111 V HA -0.141 3.979 4.120 -0.000 0.000 0.245 111 V C 2.526 178.743 176.094 0.204 0.000 1.041 111 V CA 1.441 63.866 62.300 0.208 0.000 1.040 111 V CB -0.529 31.389 31.823 0.159 0.000 0.671 111 V HN 0.141 nan 8.190 nan 0.000 0.455 112 A N 0.330 123.242 122.820 0.153 0.000 1.883 112 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 112 A C 1.944 179.636 177.584 0.180 0.000 1.186 112 A CA 2.262 54.388 52.037 0.148 0.000 0.624 112 A CB -0.704 18.363 19.000 0.112 0.000 0.822 112 A HN 0.532 nan 8.150 nan 0.000 0.444 113 D N -1.151 119.360 120.400 0.186 0.000 2.117 113 D HA -0.115 4.525 4.640 -0.000 0.000 0.197 113 D C 1.570 178.060 176.300 0.315 0.000 0.987 113 D CA 1.004 55.129 54.000 0.208 0.000 0.829 113 D CB -0.427 40.470 40.800 0.163 0.000 0.961 113 D HN 0.385 nan 8.370 nan 0.000 0.460 114 F N 1.691 121.718 119.950 0.128 0.000 2.171 114 F HA -0.052 4.475 4.527 -0.000 0.000 0.300 114 F C 2.141 178.061 175.800 0.201 0.000 1.090 114 F CA 0.982 59.070 58.000 0.147 0.000 1.293 114 F CB -0.756 38.320 39.000 0.127 0.000 1.013 114 F HN -0.056 nan 8.300 nan 0.000 0.486 115 A N -0.527 122.393 122.820 0.167 0.000 1.898 115 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 115 A C 2.245 180.004 177.584 0.292 0.000 1.181 115 A CA 2.218 54.299 52.037 0.073 0.000 0.620 115 A CB -1.369 17.639 19.000 0.012 0.000 0.819 115 A HN 0.401 nan 8.150 nan 0.000 0.442 116 T N -0.217 114.500 114.554 0.271 0.000 2.652 116 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 116 T C 2.045 176.943 174.700 0.330 0.000 1.039 116 T CA 2.029 64.299 62.100 0.284 0.000 1.153 116 T CB -0.719 68.275 68.868 0.210 0.000 0.863 116 T HN 0.527 nan 8.240 nan 0.000 0.428 117 T N 2.223 116.972 114.554 0.326 0.000 2.653 117 T HA -0.090 4.260 4.350 -0.000 0.000 0.268 117 T C 1.935 176.871 174.700 0.393 0.000 1.035 117 T CA 1.195 63.505 62.100 0.351 0.000 1.154 117 T CB -0.489 68.628 68.868 0.415 0.000 0.862 117 T HN 0.325 nan 8.240 nan 0.000 0.441 118 I N -0.420 120.400 120.570 0.416 0.000 2.252 118 I HA -0.152 4.018 4.170 -0.000 0.000 0.245 118 I C 2.447 178.706 176.117 0.237 0.000 1.102 118 I CA 1.165 62.699 61.300 0.390 0.000 1.385 118 I CB -0.415 37.758 38.000 0.288 0.000 1.064 118 I HN 0.497 nan 8.210 nan 0.000 0.414 119 W N 2.416 123.769 121.300 0.089 0.000 2.333 119 W HA -0.254 4.406 4.660 0.000 0.000 0.316 119 W C 2.431 178.906 176.519 -0.073 0.000 1.215 119 W CA 1.589 58.884 57.345 -0.084 0.000 1.278 119 W CB -0.274 29.118 29.460 -0.113 0.000 1.154 119 W HN 0.236 nan 8.180 nan 0.000 0.486 120 Q N -0.109 119.738 119.800 0.078 0.000 2.181 120 Q HA -0.307 4.033 4.340 -0.000 0.000 0.205 120 Q C 2.044 177.943 176.000 -0.168 0.000 0.980 120 Q CA 1.853 57.632 55.803 -0.040 0.000 0.862 120 Q CB -0.425 28.364 28.738 0.085 0.000 0.905 120 Q HN 0.275 nan 8.270 nan 0.000 0.429 121 Q N 0.713 120.398 119.800 -0.192 0.000 2.049 121 Q HA -0.061 4.279 4.340 -0.000 0.000 0.198 121 Q C 1.917 177.670 176.000 -0.412 0.000 0.971 121 Q CA 1.440 57.006 55.803 -0.395 0.000 0.833 121 Q CB -0.041 28.176 28.738 -0.868 0.000 0.896 121 Q HN 0.344 nan 8.270 nan 0.000 0.434 122 M N -0.038 119.318 119.600 -0.407 0.000 2.108 122 M HA -0.204 4.276 4.480 -0.000 0.000 0.261 122 M C 1.890 177.919 176.300 -0.451 0.000 1.066 122 M CA 1.787 56.830 55.300 -0.428 0.000 1.107 122 M CB -0.352 31.947 32.600 -0.500 0.000 1.356 122 M HN 0.292 nan 8.290 nan 0.000 0.406 123 E N 0.048 119.933 120.200 -0.525 0.000 2.051 123 E HA -0.240 4.110 4.350 -0.000 0.000 0.192 123 E C 1.878 178.326 176.600 -0.254 0.000 0.991 123 E CA 1.204 57.359 56.400 -0.408 0.000 0.799 123 E CB -0.296 29.181 29.700 -0.372 0.000 0.748 123 E HN 0.544 nan 8.360 nan 0.000 0.449 124 E N 0.853 120.919 120.200 -0.223 0.000 2.130 124 E HA -0.204 4.146 4.350 -0.000 0.000 0.196 124 E C 1.851 178.356 176.600 -0.160 0.000 0.998 124 E CA 0.921 57.222 56.400 -0.164 0.000 0.806 124 E CB 0.036 29.643 29.700 -0.156 0.000 0.738 124 E HN 0.226 nan 8.360 nan 0.000 0.459 125 L N -0.931 120.174 121.223 -0.196 0.000 2.592 125 L HA 0.225 4.565 4.340 -0.000 0.000 0.227 125 L C 1.309 178.090 176.870 -0.149 0.000 1.127 125 L CA 0.299 55.040 54.840 -0.164 0.000 0.884 125 L CB 0.188 42.138 42.059 -0.181 0.000 1.065 125 L HN 0.329 nan 8.230 nan 0.000 0.457 126 G N 0.825 109.522 108.800 -0.172 0.000 2.198 126 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.257 126 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.257 126 G C 0.521 175.327 174.900 -0.157 0.000 1.042 126 G CA 0.522 45.531 45.100 -0.152 0.000 0.791 126 G HN 0.399 nan 8.290 nan 0.000 0.502 127 M N -0.167 119.313 119.600 -0.201 0.000 2.313 127 M HA 0.420 4.900 4.480 -0.000 0.000 0.273 127 M C 1.499 177.659 176.300 -0.233 0.000 1.049 127 M CA 0.470 55.663 55.300 -0.179 0.000 1.004 127 M CB 0.758 33.261 32.600 -0.161 0.000 1.461 127 M HN 0.509 nan 8.290 nan 0.000 0.514 128 A N 2.197 124.804 122.820 -0.355 0.000 2.511 128 A HA 0.355 4.675 4.320 -0.000 0.000 0.242 128 A C -2.189 175.228 177.584 -0.280 0.000 1.069 128 A CA -0.833 50.884 52.037 -0.533 0.000 0.763 128 A CB -0.744 17.747 19.000 -0.848 0.000 1.001 128 A HN 0.104 nan 8.150 nan 0.000 0.498 129 P HA 0.185 nan 4.420 nan 0.000 0.267 129 P C 0.785 178.100 177.300 0.025 0.000 1.200 129 P CA 0.610 63.704 63.100 -0.010 0.000 0.772 129 P CB 0.794 32.549 31.700 0.092 0.000 0.855 130 A N 2.680 125.512 122.820 0.020 0.000 1.968 130 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 130 A C 0.821 178.437 177.584 0.052 0.000 1.169 130 A CA 1.027 53.079 52.037 0.025 0.000 0.638 130 A CB -0.570 18.435 19.000 0.009 0.000 0.812 130 A HN 0.470 nan 8.150 nan 0.000 0.446 131 L N 1.591 122.851 121.223 0.060 0.000 2.264 131 L HA 0.264 4.604 4.340 -0.000 0.000 0.287 131 L C -0.348 176.562 176.870 0.068 0.000 1.039 131 L CA -0.445 54.428 54.840 0.054 0.000 0.829 131 L CB 1.028 43.110 42.059 0.039 0.000 1.211 131 L HN 0.326 nan 8.230 nan 0.000 0.427 132 Q N 5.261 125.091 119.800 0.050 0.000 2.337 132 Q HA 0.228 4.568 4.340 -0.000 0.000 0.270 132 Q C -2.032 173.913 176.000 -0.093 0.000 1.002 132 Q CA -1.600 54.179 55.803 -0.040 0.000 0.888 132 Q CB -0.130 28.559 28.738 -0.082 0.000 1.222 132 Q HN 0.466 nan 8.270 nan 0.000 0.400 133 P HA 0.044 nan 4.420 nan 0.000 0.267 133 P C -0.875 176.428 177.300 0.006 0.000 1.209 133 P CA 0.376 63.420 63.100 -0.093 0.000 0.763 133 P CB 0.481 32.020 31.700 -0.268 0.000 0.816 134 T N 3.082 117.693 114.554 0.094 0.000 2.771 134 T HA 0.218 4.568 4.350 -0.000 0.000 0.281 134 T C -0.103 174.688 174.700 0.151 0.000 0.982 134 T CA -0.463 61.698 62.100 0.101 0.000 0.978 134 T CB 0.830 69.726 68.868 0.046 0.000 0.930 134 T HN 0.248 nan 8.240 nan 0.000 0.447 135 Q N 2.129 122.018 119.800 0.148 0.000 2.315 135 Q HA 0.373 4.713 4.340 -0.000 0.000 0.289 135 Q C 0.730 176.720 176.000 -0.017 0.000 1.044 135 Q CA 0.413 56.229 55.803 0.021 0.000 0.920 135 Q CB 0.213 28.909 28.738 -0.070 0.000 1.214 135 Q HN 0.863 nan 8.270 nan 0.000 0.392 136 G N 1.952 110.717 108.800 -0.058 0.000 2.553 136 G HA2 0.488 4.448 3.960 -0.000 0.000 0.278 136 G HA3 0.488 4.448 3.960 -0.000 0.000 0.278 136 G C -0.917 173.943 174.900 -0.066 0.000 1.349 136 G CA -0.288 44.781 45.100 -0.053 0.000 1.037 136 G HN 0.893 nan 8.290 nan 0.000 0.508 137 A N 0.345 123.128 122.820 -0.061 0.000 2.476 137 A HA 0.450 4.770 4.320 -0.000 0.000 0.275 137 A C 0.508 178.041 177.584 -0.085 0.000 1.133 137 A CA 0.006 52.004 52.037 -0.065 0.000 0.797 137 A CB -0.267 18.698 19.000 -0.059 0.000 1.081 137 A HN 0.394 nan 8.150 nan 0.000 0.510 138 M N 5.301 124.848 119.600 -0.087 0.000 2.105 138 M HA 0.239 4.719 4.480 -0.000 0.000 0.350 138 M C -1.917 174.298 176.300 -0.142 0.000 1.308 138 M CA -2.357 52.885 55.300 -0.096 0.000 1.108 138 M CB 0.443 33.000 32.600 -0.071 0.000 1.622 138 M HN 0.487 nan 8.290 nan 0.000 0.468 139 P HA 0.185 nan 4.420 nan 0.000 0.265 139 P C -0.859 176.082 177.300 -0.599 0.000 1.193 139 P CA -0.169 62.690 63.100 -0.401 0.000 0.765 139 P CB 0.475 31.884 31.700 -0.484 0.000 0.823 140 A N 3.140 125.659 122.820 -0.502 0.000 2.309 140 A HA 0.537 4.857 4.320 -0.000 0.000 0.298 140 A C -0.623 176.651 177.584 -0.516 0.000 1.165 140 A CA -0.536 51.277 52.037 -0.375 0.000 0.821 140 A CB -0.088 18.809 19.000 -0.172 0.000 1.102 140 A HN 0.428 nan 8.150 nan 0.000 0.500 141 F N 2.473 122.401 119.950 -0.037 0.000 2.366 141 F HA 0.429 4.956 4.527 -0.000 0.000 0.357 141 F C 1.327 177.109 175.800 -0.030 0.000 1.107 141 F CA 0.076 58.051 58.000 -0.043 0.000 1.208 141 F CB 0.753 39.719 39.000 -0.057 0.000 1.464 141 F HN 0.732 nan 8.300 nan 0.000 0.501 142 A N 1.269 124.136 122.820 0.078 0.000 1.841 142 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 142 A C 1.529 179.150 177.584 0.062 0.000 1.199 142 A CA 1.742 53.809 52.037 0.051 0.000 0.621 142 A CB -0.709 18.305 19.000 0.023 0.000 0.835 142 A HN 0.536 nan 8.150 nan 0.000 0.445 143 S N -2.274 113.470 115.700 0.074 0.000 2.687 143 S HA 0.650 5.120 4.470 -0.000 0.000 0.283 143 S C 1.127 175.764 174.600 0.062 0.000 1.170 143 S CA -0.090 58.152 58.200 0.070 0.000 1.008 143 S CB 1.495 64.751 63.200 0.092 0.000 1.026 143 S HN 1.070 nan 8.310 nan 0.000 0.541 144 A N 1.142 123.988 122.820 0.043 0.000 1.892 144 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 144 A C 1.819 179.398 177.584 -0.008 0.000 1.188 144 A CA 1.903 53.940 52.037 -0.000 0.000 0.631 144 A CB -1.292 17.697 19.000 -0.019 0.000 0.822 144 A HN 0.959 nan 8.150 nan 0.000 0.447 145 F N 0.710 120.612 119.950 -0.081 0.000 2.134 145 F HA -0.195 4.332 4.527 -0.000 0.000 0.299 145 F C 2.487 178.270 175.800 -0.028 0.000 1.097 145 F CA 2.157 60.108 58.000 -0.081 0.000 1.264 145 F CB -0.469 38.496 39.000 -0.058 0.000 1.001 145 F HN 0.350 nan 8.300 nan 0.000 0.479 146 Q N -0.207 119.561 119.800 -0.054 0.000 2.124 146 Q HA -0.201 4.139 4.340 -0.000 0.000 0.202 146 Q C 2.327 178.287 176.000 -0.067 0.000 0.977 146 Q CA 1.701 57.474 55.803 -0.050 0.000 0.850 146 Q CB -0.227 28.589 28.738 0.131 0.000 0.901 146 Q HN 0.449 nan 8.270 nan 0.000 0.429 147 R N 0.212 120.660 120.500 -0.087 0.000 2.092 147 R HA -0.060 4.280 4.340 -0.000 0.000 0.231 147 R C 2.300 178.431 176.300 -0.282 0.000 1.119 147 R CA 1.080 57.054 56.100 -0.209 0.000 0.970 147 R CB -0.043 30.184 30.300 -0.121 0.000 0.864 147 R HN 0.181 nan 8.270 nan 0.000 0.440 148 R N 0.228 120.561 120.500 -0.278 0.000 2.062 148 R HA -0.001 4.339 4.340 -0.000 0.000 0.229 148 R C 2.358 178.471 176.300 -0.312 0.000 1.128 148 R CA 1.342 57.291 56.100 -0.253 0.000 0.960 148 R CB -0.373 29.753 30.300 -0.290 0.000 0.855 148 R HN 0.161 nan 8.270 nan 0.000 0.432 149 A N 1.069 123.565 122.820 -0.540 0.000 1.898 149 A HA -0.050 4.270 4.320 -0.000 0.000 0.216 149 A C 2.430 179.850 177.584 -0.273 0.000 1.181 149 A CA 1.617 53.384 52.037 -0.450 0.000 0.620 149 A CB -1.180 17.410 19.000 -0.682 0.000 0.819 149 A HN 0.462 nan 8.150 nan 0.000 0.442 150 G N -0.377 108.260 108.800 -0.271 0.000 2.440 150 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.218 150 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.218 150 G C 1.530 176.230 174.900 -0.334 0.000 1.154 150 G CA 1.359 46.296 45.100 -0.271 0.000 0.767 150 G HN 0.706 nan 8.290 nan 0.000 0.552 151 G N 0.500 109.101 108.800 -0.331 0.000 2.459 151 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.217 151 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.217 151 G C 1.801 176.600 174.900 -0.169 0.000 1.183 151 G CA 1.352 46.309 45.100 -0.238 0.000 0.776 151 G HN 0.330 nan 8.290 nan 0.000 0.552 152 V N 0.991 120.819 119.914 -0.143 0.000 2.392 152 V HA -0.166 3.954 4.120 -0.000 0.000 0.249 152 V C 2.912 178.933 176.094 -0.122 0.000 1.059 152 V CA 1.587 63.825 62.300 -0.103 0.000 1.051 152 V CB -0.463 31.317 31.823 -0.070 0.000 0.658 152 V HN 0.335 nan 8.190 nan 0.000 0.455 153 L N -0.662 120.462 121.223 -0.166 0.000 2.023 153 L HA -0.104 4.236 4.340 -0.000 0.000 0.205 153 L C 2.496 179.146 176.870 -0.366 0.000 1.073 153 L CA 1.081 55.766 54.840 -0.258 0.000 0.745 153 L CB -0.674 41.234 42.059 -0.251 0.000 0.900 153 L HN 0.169 nan 8.230 nan 0.000 0.435 154 V N 0.343 120.109 119.914 -0.247 0.000 2.332 154 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 154 V C 2.773 178.788 176.094 -0.131 0.000 1.055 154 V CA 1.856 64.078 62.300 -0.130 0.000 1.038 154 V CB -1.006 30.778 31.823 -0.065 0.000 0.651 154 V HN 0.490 nan 8.190 nan 0.000 0.450 155 A N -0.947 121.793 122.820 -0.132 0.000 1.933 155 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 155 A C 2.533 180.064 177.584 -0.089 0.000 1.175 155 A CA 2.206 54.176 52.037 -0.111 0.000 0.628 155 A CB -0.678 18.267 19.000 -0.091 0.000 0.814 155 A HN 0.467 nan 8.150 nan 0.000 0.444 156 S N -1.551 114.108 115.700 -0.069 0.000 2.406 156 S HA -0.124 4.346 4.470 -0.000 0.000 0.228 156 S C 1.787 176.455 174.600 0.114 0.000 1.020 156 S CA 1.169 59.376 58.200 0.011 0.000 0.965 156 S CB -0.500 62.718 63.200 0.030 0.000 0.798 156 S HN 0.798 nan 8.310 nan 0.000 0.488 157 H N -0.373 118.671 119.070 -0.044 0.000 2.372 157 H HA 0.012 4.568 4.556 -0.000 0.000 0.301 157 H C 2.128 177.316 175.328 -0.233 0.000 1.065 157 H CA 1.166 57.203 56.048 -0.017 0.000 1.364 157 H CB -0.084 29.772 29.762 0.157 0.000 1.406 157 H HN 0.254 nan 8.280 nan 0.000 0.521 158 L N 1.360 122.311 121.223 -0.453 0.000 2.042 158 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 158 L C 2.368 179.151 176.870 -0.146 0.000 1.076 158 L CA 1.596 56.027 54.840 -0.681 0.000 0.749 158 L CB -0.468 41.270 42.059 -0.534 0.000 0.893 158 L HN 0.128 nan 8.230 nan 0.000 0.432 159 Q N -0.871 118.885 119.800 -0.073 0.000 2.084 159 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 159 Q C 2.270 178.290 176.000 0.034 0.000 0.978 159 Q CA 2.149 57.945 55.803 -0.012 0.000 0.844 159 Q CB -0.194 28.534 28.738 -0.016 0.000 0.898 159 Q HN 0.600 nan 8.270 nan 0.000 0.426 160 S N -0.382 115.359 115.700 0.068 0.000 2.406 160 S HA -0.073 4.397 4.470 -0.000 0.000 0.228 160 S C 1.410 176.095 174.600 0.142 0.000 1.020 160 S CA 0.752 59.006 58.200 0.090 0.000 0.965 160 S CB -0.373 62.884 63.200 0.095 0.000 0.798 160 S HN 0.469 nan 8.310 nan 0.000 0.488 161 F N 2.459 122.417 119.950 0.013 0.000 2.186 161 F HA 0.063 4.590 4.527 0.000 0.000 0.299 161 F C 1.627 177.473 175.800 0.076 0.000 1.090 161 F CA 1.066 59.107 58.000 0.068 0.000 1.307 161 F CB -0.322 38.745 39.000 0.112 0.000 1.019 161 F HN 0.085 nan 8.300 nan 0.000 0.489 162 L N -0.374 120.873 121.223 0.041 0.000 2.313 162 L HA -0.078 4.262 4.340 -0.000 0.000 0.214 162 L C 2.188 179.052 176.870 -0.009 0.000 1.119 162 L CA 0.854 55.679 54.840 -0.025 0.000 0.809 162 L CB -0.657 41.435 42.059 0.055 0.000 0.933 162 L HN 0.140 nan 8.230 nan 0.000 0.449 163 E N -0.008 120.194 120.200 0.004 0.000 2.106 163 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 163 E C 2.269 178.894 176.600 0.041 0.000 0.984 163 E CA 1.149 57.563 56.400 0.022 0.000 0.806 163 E CB 0.044 29.753 29.700 0.015 0.000 0.750 163 E HN 0.286 nan 8.360 nan 0.000 0.458 164 V N 0.879 120.791 119.914 -0.003 0.000 2.323 164 V HA -0.212 3.908 4.120 -0.000 0.000 0.244 164 V C 2.276 178.342 176.094 -0.047 0.000 1.041 164 V CA 1.684 63.973 62.300 -0.018 0.000 1.025 164 V CB -0.486 31.321 31.823 -0.026 0.000 0.656 164 V HN 0.167 nan 8.190 nan 0.000 0.451 165 S N -1.016 114.597 115.700 -0.145 0.000 2.387 165 S HA -0.265 4.205 4.470 -0.000 0.000 0.230 165 S C 1.875 176.480 174.600 0.009 0.000 1.035 165 S CA 2.037 60.157 58.200 -0.134 0.000 1.014 165 S CB -0.495 62.549 63.200 -0.260 0.000 0.836 165 S HN 0.673 nan 8.310 nan 0.000 0.466 166 Y N 2.405 122.666 120.300 -0.064 0.000 2.200 166 Y HA -0.103 4.447 4.550 -0.000 0.000 0.290 166 Y C 2.301 178.190 175.900 -0.019 0.000 1.137 166 Y CA 1.305 59.384 58.100 -0.035 0.000 1.163 166 Y CB -0.056 38.383 38.460 -0.035 0.000 0.988 166 Y HN 0.021 nan 8.280 nan 0.000 0.518 167 R N -0.299 120.239 120.500 0.063 0.000 2.066 167 R HA -0.111 4.229 4.340 -0.000 0.000 0.232 167 R C 2.386 178.662 176.300 -0.040 0.000 1.131 167 R CA 1.369 57.468 56.100 -0.002 0.000 0.955 167 R CB -1.447 28.870 30.300 0.028 0.000 0.851 167 R HN 0.311 nan 8.270 nan 0.000 0.432 168 V N 1.845 121.742 119.914 -0.029 0.000 2.233 168 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 168 V C 2.544 178.641 176.094 0.004 0.000 1.050 168 V CA 1.823 64.119 62.300 -0.006 0.000 1.010 168 V CB -0.579 31.239 31.823 -0.009 0.000 0.637 168 V HN 0.178 nan 8.190 nan 0.000 0.444 169 L N -0.675 120.514 121.223 -0.057 0.000 2.046 169 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 169 L C 2.722 179.499 176.870 -0.156 0.000 1.077 169 L CA 1.754 56.540 54.840 -0.090 0.000 0.747 169 L CB -0.647 41.344 42.059 -0.113 0.000 0.896 169 L HN 0.232 nan 8.230 nan 0.000 0.432 170 R N -0.728 119.603 120.500 -0.282 0.000 2.127 170 R HA -0.252 4.088 4.340 -0.000 0.000 0.238 170 R C 2.357 178.598 176.300 -0.098 0.000 1.134 170 R CA 1.815 57.739 56.100 -0.294 0.000 0.975 170 R CB -0.226 29.830 30.300 -0.407 0.000 0.865 170 R HN 0.439 nan 8.270 nan 0.000 0.447 171 H N 0.104 119.099 119.070 -0.126 0.000 2.307 171 H HA -0.013 4.543 4.556 -0.000 0.000 0.303 171 H C 1.915 177.209 175.328 -0.056 0.000 1.073 171 H CA 1.797 57.801 56.048 -0.072 0.000 1.338 171 H CB -0.286 29.446 29.762 -0.050 0.000 1.389 171 H HN 0.108 nan 8.280 nan 0.000 0.503 172 L N 0.014 121.181 121.223 -0.093 0.000 2.137 172 L HA -0.240 4.100 4.340 -0.000 0.000 0.213 172 L C 2.705 179.485 176.870 -0.150 0.000 1.085 172 L CA 1.096 55.850 54.840 -0.143 0.000 0.760 172 L CB -0.735 41.315 42.059 -0.015 0.000 0.893 172 L HN 0.509 nan 8.230 nan 0.000 0.434 173 A N -1.239 121.505 122.820 -0.126 0.000 1.831 173 A HA -0.102 4.218 4.320 -0.000 0.000 0.213 173 A C 0.890 178.412 177.584 -0.105 0.000 1.223 173 A CA 0.419 52.394 52.037 -0.103 0.000 0.604 173 A CB -0.144 18.793 19.000 -0.105 0.000 0.878 173 A HN 0.491 nan 8.150 nan 0.000 0.450 174 Q N -0.862 118.875 119.800 -0.105 0.000 2.455 174 Q HA -0.116 4.223 4.340 -0.000 0.000 0.343 174 Q C -2.123 173.843 176.000 -0.057 0.000 1.458 174 Q CA 0.746 56.500 55.803 -0.081 0.000 0.923 174 Q CB -2.314 26.365 28.738 -0.098 0.000 1.149 174 Q HN 0.574 nan 8.270 nan 0.000 0.357 175 P HA 0.000 nan 4.420 nan 0.000 0.216 175 P CA 0.000 63.079 63.100 -0.035 0.000 0.800 175 P CB 0.000 31.681 31.700 -0.031 0.000 0.726